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MMsINC code: MMs01153926

Type: Neutral
Formula: C₁₅H₁₆N₂O₂S

SMILES:

S1CCN(C(=O)Nc2ccccc2C)C1c1occc1

InChI:

InChI=1/C15H16N2O2S/c1-11-5-2-3-6-12(11)16-15(18)17-8-10-20-14(17)13-7-4-9-19-13/h2-7,9,14H,8,10H2,1H3,(H,16,18)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7347 kcal/mol

Physical Properties
Molecular Weight: 288.371 g/mol	logS: -4.02359	SlogP: 3.96302	Reactive groups: 0

Topological Properties
Globularity: 0.0684504	Sterimol/B1: 3.5632	Sterimol/B2: 3.56905	Sterimol/B3: 3.7907
Sterimol/B4: 6.75748	Sterimol/L: 13.2291

Surface and Volume Properties
Accessible surface: 515.431	Positive charged surface: 298.845	Negative charged surface: 216.586	Volume: 271.125
Hydrophobic surface: 446.727	Hydrophilic surface: 68.704

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.